N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide

C30H37ClN2O3S — CID 20978929

IUPACN-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide
SMILESO=S(=O)(NCCC(CCN1CCC(COCc2ccccc2)CC1)c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C30H37ClN2O3S/c31-29-11-7-10-28(22-29)27(14-18-32-37(34,35)30-12-5-2-6-13-30)17-21-33-19-15-26(16-20-33)24-36-23-25-8-3-1-4-9-25/h1-13,22,26-27,32H,14-21,23-24H2
InChIKeyBZCFWZDNKZJCMU-UHFFFAOYSA-N
MW541.16 g/mol
LogP6.11
Rot. Bonds13

About N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide

N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide (PubChem CID 20978929) has the molecular formula C30H37ClN2O3S and a molecular weight of 541.16 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide
PubChem CID20978929
Molecular FormulaC30H37ClN2O3S
Molecular Weight541.16 g/mol
Exact Mass540.22
IUPAC NameN-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide
SMILESO=S(=O)(NCCC(CCN1CCC(COCc2ccccc2)CC1)c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C30H37ClN2O3S/c31-29-11-7-10-28(22-29)27(14-18-32-37(34,35)30-12-5-2-6-13-30)17-21-33-19-15-26(16-20-33)24-36-23-25-8-3-1-4-9-25/h1-13,22,26-27,32H,14-21,23-24H2
InChIKeyBZCFWZDNKZJCMU-UHFFFAOYSA-N
XLogP6.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.16
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide
CID 20978974
benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
CID 22893989
4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide
CID 162364697
N-[3-(3-fluoro-4-methylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide
CID 20978976
N-[3-(4-fluorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide
CID 20978969
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide
CID 162364662
N-[4-(4-tert-butylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 23285252
N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 70263958
N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 23285232
1-(3-chlorophenyl)-3-[4-(methoxymethyl)piperidin-1-yl]propan-1-amine
CID 63972223
(2S)-1-(3-chlorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine
CID 141047061
3,4-dichloro-N-[2-(3-chlorophenyl)-4-pyrrolidin-1-ylbutyl]benzenesulfonamide
CID 23567534

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide?
The IUPAC name of N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide (CID 20978929) is N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide?
The canonical SMILES for N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide is O=S(=O)(NCCC(CCN1CCC(COCc2ccccc2)CC1)c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide?
The InChIKey is BZCFWZDNKZJCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN2O3S/c31-29-11-7-10-28(22-29)27(14-18-32-37(34,35)30-12-5-2-6-13-30)17-21-33-19-15-26(16-20-33)24-36-23-25-8-3-1-4-9-25/h1-13,22,26-27,32H,14-21,23-24H2.
What are the key properties of N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide?
N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide has a molecular weight of 541.16 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)-5-[4-(phenylmethoxymethyl)piperidin-1-yl]pentyl]benzenesulfonamide is sourced from PubChem (CID 20978929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).