4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide

C20H31N3O3S2 — CID 70792939

IUPAC4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(N3CCCS3)cc2)CC1
InChIInChI=1S/C20H31N3O3S2/c1-20(2,3)28(25,26)22-17-7-5-15(6-8-17)19(24)21-16-9-11-18(12-10-16)23-13-4-14-27-23/h9-12,15,17,22H,4-8,13-14H2,1-3H3,(H,21,24)
InChIKeyQJEHBUGNPJKWTM-UHFFFAOYSA-N
MW425.62 g/mol
LogP3.76
Rot. Bonds5

About 4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide

4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 70792939) has the molecular formula C20H31N3O3S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID70792939
Molecular FormulaC20H31N3O3S2
Molecular Weight425.62 g/mol
Exact Mass425.18
IUPAC Name4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(N3CCCS3)cc2)CC1
InChIInChI=1S/C20H31N3O3S2/c1-20(2,3)28(25,26)22-17-7-5-15(6-8-17)19(24)21-16-9-11-18(12-10-16)23-13-4-14-27-23/h9-12,15,17,22H,4-8,13-14H2,1-3H3,(H,21,24)
InChIKeyQJEHBUGNPJKWTM-UHFFFAOYSA-N
XLogP3.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 20629923
4-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
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4-(tert-butylsulfonylamino)-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexane-1-carboxamide
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4-(tert-butylsulfonylamino)-N-(3,4-difluorophenyl)cyclohexane-1-carboxamide
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4-(tert-butylsulfonylamino)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 20630708
4-(tert-butylsulfonylamino)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide
CID 20629063
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
4-(methylamino)-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
CID 71040468

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide (CID 70792939) is 4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide is CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(N3CCCS3)cc2)CC1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is QJEHBUGNPJKWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S2/c1-20(2,3)28(25,26)22-17-7-5-15(6-8-17)19(24)21-16-9-11-18(12-10-16)23-13-4-14-27-23/h9-12,15,17,22H,4-8,13-14H2,1-3H3,(H,21,24).
What are the key properties of 4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide?
4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 425.62 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-[4-(1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70792939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).