N-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide

C21H29N3O4S — CID 20945469

IUPACN-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
SMILESCOc1cccc(CNS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)c1
InChIInChI=1S/C21H29N3O4S/c1-15-19(21(25)24-11-6-5-7-12-24)20(16(2)23(15)3)29(26,27)22-14-17-9-8-10-18(13-17)28-4/h8-10,13,22H,5-7,11-12,14H2,1-4H3
InChIKeyADOUINJCWCSLNJ-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.76
Rot. Bonds6

About N-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide

N-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide (PubChem CID 20945469) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
PubChem CID20945469
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameN-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
SMILESCOc1cccc(CNS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)c1
InChIInChI=1S/C21H29N3O4S/c1-15-19(21(25)24-11-6-5-7-12-24)20(16(2)23(15)3)29(26,27)22-14-17-9-8-10-18(13-17)28-4/h8-10,13,22H,5-7,11-12,14H2,1-4H3
InChIKeyADOUINJCWCSLNJ-UHFFFAOYSA-N
XLogP2.76
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide (CID 20945469) is N-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide is COc1cccc(CNS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide?
The InChIKey is ADOUINJCWCSLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-15-19(21(25)24-11-6-5-7-12-24)20(16(2)23(15)3)29(26,27)22-14-17-9-8-10-18(13-17)28-4/h8-10,13,22H,5-7,11-12,14H2,1-4H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide?
N-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide has a molecular weight of 419.55 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 20945469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).