4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C21H27N3O6S2 — CID 33341002

IUPAC4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H27N3O6S2/c1-16-5-8-18(9-6-16)31(26,27)23-12-11-22-21(25)17-7-10-19(30-2)20(15-17)32(28,29)24-13-3-4-14-24/h5-10,15,23H,3-4,11-14H2,1-2H3,(H,22,25)
InChIKeyBYPSEXRDRPKVBN-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.50
Rot. Bonds9

About 4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 33341002) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID33341002
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC Name4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H27N3O6S2/c1-16-5-8-18(9-6-16)31(26,27)23-12-11-22-21(25)17-7-10-19(30-2)20(15-17)32(28,29)24-13-3-4-14-24/h5-10,15,23H,3-4,11-14H2,1-2H3,(H,22,25)
InChIKeyBYPSEXRDRPKVBN-UHFFFAOYSA-N
XLogP1.50
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[(4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2694604
4-methoxy-N'-(4-methylbenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2552270
4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 30757530
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 100795466
4-methoxy-N-pentyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742279
N-(3-hydroxypropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892154
4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36618425
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55660270
N-[2-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26796023
4-methoxy-N-[2-(methylamino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 120831442
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
N-[3-(cyclopropylmethoxy)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18120867

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 33341002) is 4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is BYPSEXRDRPKVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-16-5-8-18(9-6-16)31(26,27)23-12-11-22-21(25)17-7-10-19(30-2)20(15-17)32(28,29)24-13-3-4-14-24/h5-10,15,23H,3-4,11-14H2,1-2H3,(H,22,25).
What are the key properties of 4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 481.60 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 33341002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).