(3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide

C21H24N2O4S — CID 94636278

IUPAC(3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-15-7-10-18(20(22)24)13-23(15)21(25)17-11-8-16(9-12-17)14-28(26,27)19-5-3-2-4-6-19/h2-6,8-9,11-12,15,18H,7,10,13-14H2,1H3,(H2,22,24)/t15-,18+/m0/s1
InChIKeyYWHKJKJSKUDYBV-MAUKXSAKSA-N
MW400.50 g/mol
LogP2.39
Rot. Bonds5

About (3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide

(3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide (PubChem CID 94636278) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide
PubChem CID94636278
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-15-7-10-18(20(22)24)13-23(15)21(25)17-11-8-16(9-12-17)14-28(26,27)19-5-3-2-4-6-19/h2-6,8-9,11-12,15,18H,7,10,13-14H2,1H3,(H2,22,24)/t15-,18+/m0/s1
InChIKeyYWHKJKJSKUDYBV-MAUKXSAKSA-N
XLogP2.39
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide (CID 94636278) is (3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide is C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is YWHKJKJSKUDYBV-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-15-7-10-18(20(22)24)13-23(15)21(25)17-11-8-16(9-12-17)14-28(26,27)19-5-3-2-4-6-19/h2-6,8-9,11-12,15,18H,7,10,13-14H2,1H3,(H2,22,24)/t15-,18+/m0/s1.
What are the key properties of (3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide?
(3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-[4-(benzenesulfonylmethyl)benzoyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 94636278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).