2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide

C20H27N3O3S — CID 20945265

IUPAC2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
SMILESCc1ccccc1CNS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1
InChIInChI=1S/C20H27N3O3S/c1-14-9-5-6-10-17(14)13-21-27(25,26)19-16(3)22-15(2)18(19)20(24)23-11-7-4-8-12-23/h5-6,9-10,21-22H,4,7-8,11-13H2,1-3H3
InChIKeyKJDLIPGHKQADNQ-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.04
Rot. Bonds5

About 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide

2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide (PubChem CID 20945265) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
PubChem CID20945265
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
SMILESCc1ccccc1CNS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1
InChIInChI=1S/C20H27N3O3S/c1-14-9-5-6-10-17(14)13-21-27(25,26)19-16(3)22-15(2)18(19)20(24)23-11-7-4-8-12-23/h5-6,9-10,21-22H,4,7-8,11-13H2,1-3H3
InChIKeyKJDLIPGHKQADNQ-UHFFFAOYSA-N
XLogP3.04
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dimethyl-N-[(4-methylphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945071
N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945230
N-(2,3-dimethylphenyl)-2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945178
N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063280
N-(2-fluorophenyl)-2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945185
2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-N-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-sulfonamide
CID 20945037
N-(2-ethoxyphenyl)-2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945241
N-(2,4-dimethylphenyl)-3-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]propanamide
CID 46321445
N-(3-fluoro-4-methylphenyl)-2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945238
N-(5-chloro-2-methylphenyl)-2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945171
N-(4-methoxyphenyl)-2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945163
3-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]-N-(4-propan-2-ylphenyl)propanamide
CID 46321450

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide (CID 20945265) is 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide is Cc1ccccc1CNS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1.
What is the InChIKey of 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The InChIKey is KJDLIPGHKQADNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14-9-5-6-10-17(14)13-21-27(25,26)19-16(3)22-15(2)18(19)20(24)23-11-7-4-8-12-23/h5-6,9-10,21-22H,4,7-8,11-13H2,1-3H3.
What are the key properties of 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide has a molecular weight of 389.52 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 20945265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).