azane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate

C39H57ClN6O9S4 — CID 167702923

IUPACazane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate
SMILESC.CC(C)OC(=O)NC1CCC(c2ncc(-c3ccccc3S(=O)(=O)Cl)s2)CC1.CC(C)OC(=O)NC1CCC(c2ncc(-c3ccccc3S(N)(=O)=O)s2)CC1.N.O
InChIInChI=1S/C19H23ClN2O4S2.C19H25N3O4S2.CH4.H3N.H2O/c2*1-12(2)26-19(23)22-14-9-7-13(8-10-14)18-21-11-16(27-18)15-5-3-4-6-17(15)28(20,24)25;;;/h3-6,11-14H,7-10H2,1-2H3,(H,22,23);3-6,11-14H,7-10H2,1-2H3,(H,22,23)(H2,20,24,25);1H4;1H3;1H2
InChIKeyVDUNCYAZCNRVNP-UHFFFAOYSA-N
MW917.64 g/mol
LogP8.49
Rot. Bonds10

About azane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate

azane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate (PubChem CID 167702923) has the molecular formula C39H57ClN6O9S4 and a molecular weight of 917.64 g/mol. Its IUPAC name is azane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate.

Molecular Properties

Compound Nameazane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate
PubChem CID167702923
Molecular FormulaC39H57ClN6O9S4
Molecular Weight917.64 g/mol
Exact Mass916.28
IUPAC Nameazane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate
SMILESC.CC(C)OC(=O)NC1CCC(c2ncc(-c3ccccc3S(=O)(=O)Cl)s2)CC1.CC(C)OC(=O)NC1CCC(c2ncc(-c3ccccc3S(N)(=O)=O)s2)CC1.N.O
InChIInChI=1S/C19H23ClN2O4S2.C19H25N3O4S2.CH4.H3N.H2O/c2*1-12(2)26-19(23)22-14-9-7-13(8-10-14)18-21-11-16(27-18)15-5-3-4-6-17(15)28(20,24)25;;;/h3-6,11-14H,7-10H2,1-2H3,(H,22,23);3-6,11-14H,7-10H2,1-2H3,(H,22,23)(H2,20,24,25);1H4;1H3;1H2
InChIKeyVDUNCYAZCNRVNP-UHFFFAOYSA-N
XLogP8.49
TPSA263.24 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.64
LogP ≤ 58.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze azane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate with MolForge

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Related Compounds

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115451
propan-2-yl N-[4-[5-[4-(1H-imidazol-2-ylamino)-2-sulfamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100749
propan-2-yl N-[4-[5-[4-carbamoyl-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100692
propan-2-yl N-[4-[5-(4-amino-2-fluorophenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169263311
propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-2-pyridinyl)amino]-2-cyclopropylsulfonylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169228284
2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid
CID 155100768
propan-2-yl N-[4-[5-(2-cyclopropylsulfonyl-4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 166513657
propan-2-yl N-[4-[5-[4-(2-aminoethoxy)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115533
propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-[(5-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 167262093
methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl carbonochloridate
CID 158526795
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115417
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(6-cyano-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115435

Frequently Asked Questions

What is the IUPAC name of azane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate?
The IUPAC name of azane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate (CID 167702923) is azane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate.
What is the SMILES notation for azane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate?
The canonical SMILES for azane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate is C.CC(C)OC(=O)NC1CCC(c2ncc(-c3ccccc3S(=O)(=O)Cl)s2)CC1.CC(C)OC(=O)NC1CCC(c2ncc(-c3ccccc3S(N)(=O)=O)s2)CC1.N.O.
What is the InChIKey of azane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate?
The InChIKey is VDUNCYAZCNRVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4S2.C19H25N3O4S2.CH4.H3N.H2O/c2*1-12(2)26-19(23)22-14-9-7-13(8-10-14)18-21-11-16(27-18)15-5-3-4-6-17(15)28(20,24)25;;;/h3-6,11-14H,7-10H2,1-2H3,(H,22,23);3-6,11-14H,7-10H2,1-2H3,(H,22,23)(H2,20,24,25);1H4;1H3;1H2.
What are the key properties of azane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate?
azane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate has a molecular weight of 917.64 g/mol, XLogP of 8.49, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methane;propan-2-yl N-[4-[5-(2-chlorosulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate;hydrate is sourced from PubChem (CID 167702923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).