2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide

C24H30ClN3O4S — CID 55945452

IUPAC2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1cccc(CN2CCC(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)c1
InChIInChI=1S/C24H30ClN3O4S/c1-32-20-6-4-5-18(15-20)17-27-13-9-19(10-14-27)26-24(29)22-16-21(7-8-23(22)25)33(30,31)28-11-2-3-12-28/h4-8,15-16,19H,2-3,9-14,17H2,1H3,(H,26,29)
InChIKeyXINCAUVYZDOAAD-UHFFFAOYSA-N
MW492.04 g/mol
LogP3.53
Rot. Bonds7

About 2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55945452) has the molecular formula C24H30ClN3O4S and a molecular weight of 492.04 g/mol. Its IUPAC name is 2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55945452
Molecular FormulaC24H30ClN3O4S
Molecular Weight492.04 g/mol
Exact Mass491.16
IUPAC Name2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1cccc(CN2CCC(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)c1
InChIInChI=1S/C24H30ClN3O4S/c1-32-20-6-4-5-18(15-20)17-27-13-9-19(10-14-27)26-24(29)22-16-21(7-8-23(22)25)33(30,31)28-11-2-3-12-28/h4-8,15-16,19H,2-3,9-14,17H2,1H3,(H,26,29)
InChIKeyXINCAUVYZDOAAD-UHFFFAOYSA-N
XLogP3.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-propan-2-ylsulfonylbenzamide
CID 55945588
5-(azepan-1-ylsulfonyl)-2-chloro-N-cyclopentylbenzamide
CID 46387464
2-chloro-N-(3-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26914552
2-chloro-N-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]benzamide
CID 25449017
2-chloro-N-(3-methoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26914652
2-chloro-N-(4-hydroxycyclohexyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 78767649
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 67943148
1-(2-fluorophenyl)sulfonyl-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidine-4-carboxamide
CID 55945570
3-iodo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55945445
2-chloro-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1-methylpiperidin-4-yl)benzamide
CID 56699203
1-ethyl-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidine-2-carboxamide
CID 154794249
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 8589988

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 55945452) is 2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide is COc1cccc(CN2CCC(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)c1.
What is the InChIKey of 2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is XINCAUVYZDOAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4S/c1-32-20-6-4-5-18(15-20)17-27-13-9-19(10-14-27)26-24(29)22-16-21(7-8-23(22)25)33(30,31)28-11-2-3-12-28/h4-8,15-16,19H,2-3,9-14,17H2,1H3,(H,26,29).
What are the key properties of 2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 492.04 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55945452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).