N-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide

C21H23ClN4O4S — CID 31737799

IUPACN-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCn1cc(C(=O)NNC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)c2ccccc21
InChIInChI=1S/C21H23ClN4O4S/c1-21(2,3)25-31(29,30)18-11-13(9-10-16(18)22)19(27)23-24-20(28)15-12-26(4)17-8-6-5-7-14(15)17/h5-12,25H,1-4H3,(H,23,27)(H,24,28)
InChIKeyJIHZWTSJWAPFQC-UHFFFAOYSA-N
MW462.96 g/mol
LogP2.98
Rot. Bonds4

About N-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide

N-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 31737799) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is N-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide
PubChem CID31737799
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC NameN-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCn1cc(C(=O)NNC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)c2ccccc21
InChIInChI=1S/C21H23ClN4O4S/c1-21(2,3)25-31(29,30)18-11-13(9-10-16(18)22)19(27)23-24-20(28)15-12-26(4)17-8-6-5-7-14(15)17/h5-12,25H,1-4H3,(H,23,27)(H,24,28)
InChIKeyJIHZWTSJWAPFQC-UHFFFAOYSA-N
XLogP2.98
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-chlorobenzoyl)-1-methylindole-3-carbohydrazide
CID 9206903
N-[2-methyl-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]phenyl]methanesulfonamide
CID 55556337
N'-(2,4-dichloro-5-fluorobenzoyl)-1-methylindole-3-carbohydrazide
CID 26815716
N-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide
CID 30255802
N'-(4-chloro-3-nitrophenyl)sulfonyl-1-methylindole-3-carbohydrazide
CID 25359424
N'-(4-acetylphenyl)sulfonyl-1-methylindole-3-carbohydrazide
CID 7594196
3-(tert-butylsulfamoyl)-4-chloro-N-propylbenzamide
CID 34827308
N'-(2,5-dimethylthiophene-3-carbonyl)-1-methylindole-3-carbohydrazide
CID 31737928
3-(tert-butylsulfamoyl)-4-chloro-N-(1-hydroxypropan-2-yl)benzamide
CID 78856600
N-tert-butyl-5-[[(2-hydroxybenzoyl)amino]carbamoyl]-2-methoxybenzenesulfonamide
CID 27693844
methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate
CID 2529890
2,4-dimethyl-N-[3-[2-(1-methylindole-3-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 55408588

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide (CID 31737799) is N-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide is Cn1cc(C(=O)NNC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)c2ccccc21.
What is the InChIKey of N-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is JIHZWTSJWAPFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S/c1-21(2,3)25-31(29,30)18-11-13(9-10-16(18)22)19(27)23-24-20(28)15-12-26(4)17-8-6-5-7-14(15)17/h5-12,25H,1-4H3,(H,23,27)(H,24,28).
What are the key properties of N-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide?
N-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 462.96 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 31737799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).