N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide

C30H37N5O4S — CID 91252583

IUPACN-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(Nc3cccc(C(N)=NO)c3)CCCCC2)cc1
InChIInChI=1S/C30H37N5O4S/c1-29(2,3)35-40(38,39)26-13-6-5-12-25(26)21-14-16-23(17-15-21)32-28(36)30(18-7-4-8-19-30)33-24-11-9-10-22(20-24)27(31)34-37/h5-6,9-17,20,33,35,37H,4,7-8,18-19H2,1-3H3,(H2,31,34)(H,32,36)
InChIKeyNZSYPZRMASJFAG-UHFFFAOYSA-N
MW563.72 g/mol
LogP5.28
Rot. Bonds8

About N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide

N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide (PubChem CID 91252583) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide
PubChem CID91252583
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC NameN-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(Nc3cccc(C(N)=NO)c3)CCCCC2)cc1
InChIInChI=1S/C30H37N5O4S/c1-29(2,3)35-40(38,39)26-13-6-5-12-25(26)21-14-16-23(17-15-21)32-28(36)30(18-7-4-8-19-30)33-24-11-9-10-22(20-24)27(31)34-37/h5-6,9-17,20,33,35,37H,4,7-8,18-19H2,1-3H3,(H2,31,34)(H,32,36)
InChIKeyNZSYPZRMASJFAG-UHFFFAOYSA-N
XLogP5.28
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 91127799
2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 173237958
3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173252952
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 151576876
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 150604958
4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 157107198
1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea
CID 90984063
3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 10211756
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 85372060
1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 91595301
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-methylboronamidic acid
CID 21347810
3-(tert-butylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 77017191

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide?
The IUPAC name of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide (CID 91252583) is N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(Nc3cccc(C(N)=NO)c3)CCCCC2)cc1.
What is the InChIKey of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide?
The InChIKey is NZSYPZRMASJFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-29(2,3)35-40(38,39)26-13-6-5-12-25(26)21-14-16-23(17-15-21)32-28(36)30(18-7-4-8-19-30)33-24-11-9-10-22(20-24)27(31)34-37/h5-6,9-17,20,33,35,37H,4,7-8,18-19H2,1-3H3,(H2,31,34)(H,32,36).
What are the key properties of N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide?
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide has a molecular weight of 563.72 g/mol, XLogP of 5.28, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide is sourced from PubChem (CID 91252583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).