3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide

C22H30ClN3O4S — CID 34056891

IUPAC3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H30ClN3O4S/c1-13(2)26-31(29,30)17-3-4-19(23)18(8-17)21(28)25-24-20(27)12-22-9-14-5-15(10-22)7-16(6-14)11-22/h3-4,8,13-16,26H,5-7,9-12H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyVNSAWSVDWQWDPN-UHFFFAOYSA-N
MW468.02 g/mol
LogP3.39
Rot. Bonds6

About 3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide

3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide (PubChem CID 34056891) has the molecular formula C22H30ClN3O4S and a molecular weight of 468.02 g/mol. Its IUPAC name is 3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide
PubChem CID34056891
Molecular FormulaC22H30ClN3O4S
Molecular Weight468.02 g/mol
Exact Mass467.16
IUPAC Name3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H30ClN3O4S/c1-13(2)26-31(29,30)17-3-4-19(23)18(8-17)21(28)25-24-20(27)12-22-9-14-5-15(10-22)7-16(6-14)11-22/h3-4,8,13-16,26H,5-7,9-12H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyVNSAWSVDWQWDPN-UHFFFAOYSA-N
XLogP3.39
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.02
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-methoxy-5-(propan-2-ylsulfamoyl)benzamide
CID 51316610
2-(1-adamantyl)-N'-(3-chloro-4-fluorophenyl)sulfonylacetohydrazide
CID 8616511
2-chloro-N-cyclohexyl-5-(propan-2-ylsulfamoyl)benzamide
CID 51160947
2-chloro-N-[2-(ethylamino)-2-oxoethyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55406988
N-tert-butyl-2-chloro-5-(propan-2-ylsulfamoyl)benzamide
CID 51285596
N-(1-adamantylmethyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 26866749
methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate
CID 55879812
4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 24636731
4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide
CID 24634435
N'-[2-(1-adamantyl)acetyl]-4-(difluoromethylsulfonyl)benzohydrazide
CID 26177148
2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide
CID 26983035
N-[2-(1-adamantyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 26878695

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide (CID 34056891) is 3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is VNSAWSVDWQWDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4S/c1-13(2)26-31(29,30)17-3-4-19(23)18(8-17)21(28)25-24-20(27)12-22-9-14-5-15(10-22)7-16(6-14)11-22/h3-4,8,13-16,26H,5-7,9-12H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide?
3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 468.02 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 34056891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).