4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide

C16H21N3O6S3 — CID 56563872

IUPAC4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc(S(N)(=O)=O)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C16H21N3O6S3/c1-12-3-5-13(6-4-12)28(24,25)19-10-9-18-15-8-7-14(27(17,22)23)11-16(15)26(2,20)21/h3-8,11,18-19H,9-10H2,1-2H3,(H2,17,22,23)
InChIKeyZGRQEOREPMJCRY-UHFFFAOYSA-N
MW447.56 g/mol
LogP0.44
Rot. Bonds8

About 4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide

4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide (PubChem CID 56563872) has the molecular formula C16H21N3O6S3 and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide
PubChem CID56563872
Molecular FormulaC16H21N3O6S3
Molecular Weight447.56 g/mol
Exact Mass447.06
IUPAC Name4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc(S(N)(=O)=O)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C16H21N3O6S3/c1-12-3-5-13(6-4-12)28(24,25)19-10-9-18-15-8-7-14(27(17,22)23)11-16(15)26(2,20)21/h3-8,11,18-19H,9-10H2,1-2H3,(H2,17,22,23)
InChIKeyZGRQEOREPMJCRY-UHFFFAOYSA-N
XLogP0.44
TPSA152.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 133329975
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 3245216
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
N-[2-(5-chloro-2-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 2890669
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide
CID 56578616
2-[(4-methylphenyl)sulfonylamino]ethyl sulfamate
CID 101414812
N-(4-chlorophenyl)-2-(2-methylsulfonyl-4-sulfamoylanilino)acetamide
CID 56578585
4-methyl-N-[2-(methylideneamino)ethyl]benzenesulfonamide
CID 3448478

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of 4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide (CID 56563872) is 4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2ccc(S(N)(=O)=O)cc2S(C)(=O)=O)cc1.
What is the InChIKey of 4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is ZGRQEOREPMJCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S3/c1-12-3-5-13(6-4-12)28(24,25)19-10-9-18-15-8-7-14(27(17,22)23)11-16(15)26(2,20)21/h3-8,11,18-19H,9-10H2,1-2H3,(H2,17,22,23).
What are the key properties of 4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide?
4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 56563872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).