4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide

C21H31N3O4S2 — CID 3989859

IUPAC4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1
InChIInChI=1S/C21H31N3O4S2/c1-17(2)24(15-13-22-29(25,26)20-9-5-18(3)6-10-20)16-14-23-30(27,28)21-11-7-19(4)8-12-21/h5-12,17,22-23H,13-16H2,1-4H3
InChIKeyHMLFJSWZXMOOBG-UHFFFAOYSA-N
MW453.63 g/mol
LogP2.27
Rot. Bonds11

About 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide

4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide (PubChem CID 3989859) has the molecular formula C21H31N3O4S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide
PubChem CID3989859
Molecular FormulaC21H31N3O4S2
Molecular Weight453.63 g/mol
Exact Mass453.18
IUPAC Name4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1
InChIInChI=1S/C21H31N3O4S2/c1-17(2)24(15-13-22-29(25,26)20-9-5-18(3)6-10-20)16-14-23-30(27,28)21-11-7-19(4)8-12-21/h5-12,17,22-23H,13-16H2,1-4H3
InChIKeyHMLFJSWZXMOOBG-UHFFFAOYSA-N
XLogP2.27
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-N-propan-2-ylacetamide
CID 113052047
N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 113065645
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 3245216
N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096
N-[2-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;cyclopropane
CID 160936209
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide
CID 88938847
N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 47813755
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide (CID 3989859) is 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide?
The InChIKey is HMLFJSWZXMOOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S2/c1-17(2)24(15-13-22-29(25,26)20-9-5-18(3)6-10-20)16-14-23-30(27,28)21-11-7-19(4)8-12-21/h5-12,17,22-23H,13-16H2,1-4H3.
What are the key properties of 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide?
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide has a molecular weight of 453.63 g/mol, XLogP of 2.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 3989859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).