N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide

C25H34N4O4S — CID 146097566

IUPACN-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
SMILESCN1CCCN(S(=O)(=O)c2cccc(NC(=O)N3CCC(COCc4ccccc4)C3)c2)CC1
InChIInChI=1S/C25H34N4O4S/c1-27-12-6-13-29(16-15-27)34(31,32)24-10-5-9-23(17-24)26-25(30)28-14-11-22(18-28)20-33-19-21-7-3-2-4-8-21/h2-5,7-10,17,22H,6,11-16,18-20H2,1H3,(H,26,30)
InChIKeyMVHAONXJCZOABZ-UHFFFAOYSA-N
MW486.64 g/mol
LogP3.08
Rot. Bonds7

About N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide

N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide (PubChem CID 146097566) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
PubChem CID146097566
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC NameN-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
SMILESCN1CCCN(S(=O)(=O)c2cccc(NC(=O)N3CCC(COCc4ccccc4)C3)c2)CC1
InChIInChI=1S/C25H34N4O4S/c1-27-12-6-13-29(16-15-27)34(31,32)24-10-5-9-23(17-24)26-25(30)28-14-11-22(18-28)20-33-19-21-7-3-2-4-8-21/h2-5,7-10,17,22H,6,11-16,18-20H2,1H3,(H,26,30)
InChIKeyMVHAONXJCZOABZ-UHFFFAOYSA-N
XLogP3.08
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pentanamide
CID 119876362
N-[3-(cyclopropylmethoxymethyl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 52765186
N-(4-methylphenyl)-3-(phenylmethoxymethyl)piperidine-1-carboxamide
CID 90505534
[3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone
CID 74246694
N-(1-ethylpyrazol-4-yl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 71994452
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
[3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 72920384
N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]piperidine-3-carboxamide;dihydrochloride
CID 119876347
(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide
CID 119876376
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 51515803
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
3-methoxy-4-phenylmethoxy-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 25443222

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide (CID 146097566) is N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide is CN1CCCN(S(=O)(=O)c2cccc(NC(=O)N3CCC(COCc4ccccc4)C3)c2)CC1.
What is the InChIKey of N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is MVHAONXJCZOABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-27-12-6-13-29(16-15-27)34(31,32)24-10-5-9-23(17-24)26-25(30)28-14-11-22(18-28)20-33-19-21-7-3-2-4-8-21/h2-5,7-10,17,22H,6,11-16,18-20H2,1H3,(H,26,30).
What are the key properties of N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide?
N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 146097566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).