(2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide

C19H29N3O4S — CID 120618053

IUPAC(2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2CCN[C@@H](C)C2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H29N3O4S/c1-3-26-17-7-6-16(21-19(23)15-8-9-20-14(2)12-15)13-18(17)27(24,25)22-10-4-5-11-22/h6-7,13-15,20H,3-5,8-12H2,1-2H3,(H,21,23)/t14-,15-/m0/s1
InChIKeyFJONNJNDBZVNTB-GJZGRUSLSA-N
MW395.53 g/mol
LogP2.20
Rot. Bonds6

About (2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide

(2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide (PubChem CID 120618053) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is (2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide
PubChem CID120618053
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name(2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2CCN[C@@H](C)C2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H29N3O4S/c1-3-26-17-7-6-16(21-19(23)15-8-9-20-14(2)12-15)13-18(17)27(24,25)22-10-4-5-11-22/h6-7,13-15,20H,3-5,8-12H2,1-2H3,(H,21,23)/t14-,15-/m0/s1
InChIKeyFJONNJNDBZVNTB-GJZGRUSLSA-N
XLogP2.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119270305
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119270317
1-(cyclopropanecarbonyl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 55683607
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 55445819
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)morpholine-3-carboxamide
CID 119688738
4-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1-N,1-N-diethylpiperidine-1,4-dicarboxamide
CID 46446491
3-amino-N-(4-ethoxy-3-morpholin-4-ylsulfonylphenyl)cyclopentane-1-carboxamide
CID 119693225
(2S,5R)-5-(aminomethyl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)oxolane-2-carboxamide
CID 120784202
1-(2,2-dimethylpropanoyl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 55606432
2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpentanamide
CID 119687733
N-[4-ethoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 51699027
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide (CID 120618053) is (2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide is CCOc1ccc(NC(=O)[C@H]2CCN[C@@H](C)C2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of (2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide?
The InChIKey is FJONNJNDBZVNTB-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-3-26-17-7-6-16(21-19(23)15-8-9-20-14(2)12-15)13-18(17)27(24,25)22-10-4-5-11-22/h6-7,13-15,20H,3-5,8-12H2,1-2H3,(H,21,23)/t14-,15-/m0/s1.
What are the key properties of (2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide?
(2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 120618053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).