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N-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide

C27H33N3O4S — CID 41291693

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CC[C@@H](C)CC[C@@H]2c2cccn2C)cc1
InChIInChI=1S/C27H33N3O4S/c1-20-11-16-24(23-9-7-18-28(23)2)30(19-17-20)27(31)21-12-14-22(15-13-21)35(32,33)29(3)25-8-5-6-10-26(25)34-4/h5-10,12-15,18,20,24H,11,16-17,19H2,1-4H3/t20-,24+/m0/s1
InChIKeyICIZEGTVHPEOIH-GBXCKJPGSA-N
MW495.65 g/mol
LogP4.86
Rot. Bonds6

About N-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide

N-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide (PubChem CID 41291693) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide
PubChem CID41291693
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC NameN-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CC[C@@H](C)CC[C@@H]2c2cccn2C)cc1
InChIInChI=1S/C27H33N3O4S/c1-20-11-16-24(23-9-7-18-28(23)2)30(19-17-20)27(31)21-12-14-22(15-13-21)35(32,33)29(3)25-8-5-6-10-26(25)34-4/h5-10,12-15,18,20,24H,11,16-17,19H2,1-4H3/t20-,24+/m0/s1
InChIKeyICIZEGTVHPEOIH-GBXCKJPGSA-N
XLogP4.86
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide (CID 41291693) is N-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide is COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CC[C@@H](C)CC[C@@H]2c2cccn2C)cc1.
What is the InChIKey of N-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide?
The InChIKey is ICIZEGTVHPEOIH-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-20-11-16-24(23-9-7-18-28(23)2)30(19-17-20)27(31)21-12-14-22(15-13-21)35(32,33)29(3)25-8-5-6-10-26(25)34-4/h5-10,12-15,18,20,24H,11,16-17,19H2,1-4H3/t20-,24+/m0/s1.
What are the key properties of N-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide?
N-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide has a molecular weight of 495.65 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-N-methyl-4-[(2R,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 41291693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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