(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide

C19H30N4O4S — CID 92679537

IUPAC(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)CC2)cc1
InChIInChI=1S/C19H30N4O4S/c1-20(2)28(25,26)23-10-4-5-16(15-23)19(24)22-13-11-21(12-14-22)17-6-8-18(27-3)9-7-17/h6-9,16H,4-5,10-15H2,1-3H3/t16-/m0/s1
InChIKeyTZNSIQUBUKHSMP-INIZCTEOSA-N
MW410.54 g/mol
LogP0.86
Rot. Bonds5

About (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide

(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide (PubChem CID 92679537) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide
PubChem CID92679537
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Name(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)CC2)cc1
InChIInChI=1S/C19H30N4O4S/c1-20(2)28(25,26)23-10-4-5-16(15-23)19(24)22-13-11-21(12-14-22)17-6-8-18(27-3)9-7-17/h6-9,16H,4-5,10-15H2,1-3H3/t16-/m0/s1
InChIKeyTZNSIQUBUKHSMP-INIZCTEOSA-N
XLogP0.86
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 92802348
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 126392197
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-3-yl)methanone
CID 5309633
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 3223330
(1-ethylsulfonylpiperidin-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6500405
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
(3S)-N,N-dimethyl-3-(4-methylpiperidine-1-carbonyl)piperidine-1-sulfonamide
CID 94013163
(3R)-3-(4-formylpiperazine-1-carbonyl)-N,N-dimethylpiperidine-1-sulfonamide
CID 94015669
(3R)-3-(4-benzhydrylpiperazine-1-carbonyl)-N,N-dimethylpiperidine-1-sulfonamide
CID 99953989
[4-(4-methoxyphenyl)piperazin-1-yl]-(oxan-3-yl)methanone
CID 110856431
azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 45354498

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide?
The IUPAC name of (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide (CID 92679537) is (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide.
What is the SMILES notation for (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide?
The canonical SMILES for (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide is COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)CC2)cc1.
What is the InChIKey of (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide?
The InChIKey is TZNSIQUBUKHSMP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-20(2)28(25,26)23-10-4-5-16(15-23)19(24)22-13-11-21(12-14-22)17-6-8-18(27-3)9-7-17/h6-9,16H,4-5,10-15H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide?
(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide has a molecular weight of 410.54 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 92679537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).