N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide

C21H31F2N3O3S — CID 164639076

IUPACN-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESCC(C)C(=O)N(CCCN1CCCC1)[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H31F2N3O3S/c1-16(2)21(27)26(12-5-11-24-9-3-4-10-24)17-8-13-25(15-17)30(28,29)18-6-7-19(22)20(23)14-18/h6-7,14,16-17H,3-5,8-13,15H2,1-2H3/t17-/m0/s1
InChIKeyRERJTABCUPJAFF-KRWDZBQOSA-N
MW443.56 g/mol
LogP2.70
Rot. Bonds8

About N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide

N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide (PubChem CID 164639076) has the molecular formula C21H31F2N3O3S and a molecular weight of 443.56 g/mol. Its IUPAC name is N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide.

Molecular Properties

Compound NameN-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
PubChem CID164639076
Molecular FormulaC21H31F2N3O3S
Molecular Weight443.56 g/mol
Exact Mass443.21
IUPAC NameN-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESCC(C)C(=O)N(CCCN1CCCC1)[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H31F2N3O3S/c1-16(2)21(27)26(12-5-11-24-9-3-4-10-24)17-8-13-25(15-17)30(28,29)18-6-7-19(22)20(23)14-18/h6-7,14,16-17H,3-5,8-13,15H2,1-2H3/t17-/m0/s1
InChIKeyRERJTABCUPJAFF-KRWDZBQOSA-N
XLogP2.70
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-piperidin-1-ylethyl)-N-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]acetamide
CID 164633617
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CID 26253343
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834597
1-(3,4-difluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 51159101
(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354830
5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 124683086
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 40752368
1-(3,4-difluorophenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79868603
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 80673180
3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
CID 113073853
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61204741

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The IUPAC name of N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide (CID 164639076) is N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide.
What is the SMILES notation for N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The canonical SMILES for N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide is CC(C)C(=O)N(CCCN1CCCC1)[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The InChIKey is RERJTABCUPJAFF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31F2N3O3S/c1-16(2)21(27)26(12-5-11-24-9-3-4-10-24)17-8-13-25(15-17)30(28,29)18-6-7-19(22)20(23)14-18/h6-7,14,16-17H,3-5,8-13,15H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide?
N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide has a molecular weight of 443.56 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-2-methyl-N-(3-pyrrolidin-1-ylpropyl)propanamide is sourced from PubChem (CID 164639076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).