(2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C23H30N4O3S — CID 41157437

IUPAC(2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](Nc1ccc(N2CCCC2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H30N4O3S/c1-18(24-19-6-10-21(11-7-19)26-14-2-3-15-26)23(28)25-20-8-12-22(13-9-20)31(29,30)27-16-4-5-17-27/h6-13,18,24H,2-5,14-17H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyKRABUYXUUWNNPR-SFHVURJKSA-N
MW442.59 g/mol
LogP3.51
Rot. Bonds7

About (2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 41157437) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is (2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID41157437
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name(2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](Nc1ccc(N2CCCC2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H30N4O3S/c1-18(24-19-6-10-21(11-7-19)26-14-2-3-15-26)23(28)25-20-8-12-22(13-9-20)31(29,30)27-16-4-5-17-27/h6-13,18,24H,2-5,14-17H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyKRABUYXUUWNNPR-SFHVURJKSA-N
XLogP3.51
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetamidoanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 134062601
2-(3-fluoroanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17446764
(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide
CID 42119298
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
2-[(6-methoxy-3-pyridinyl)amino]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55571603
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
CID 4690747
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9110381
(2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7509820
(2R)-2-(3-ethynylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 37310140
2-(1,2-dihydroacenaphthylen-5-ylamino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24562475
2-(4-pyrrolidin-1-ylanilino)propanoic acid
CID 63179408

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 41157437) is (2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is C[C@H](Nc1ccc(N2CCCC2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is KRABUYXUUWNNPR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-18(24-19-6-10-21(11-7-19)26-14-2-3-15-26)23(28)25-20-8-12-22(13-9-20)31(29,30)27-16-4-5-17-27/h6-13,18,24H,2-5,14-17H2,1H3,(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 442.59 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 41157437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).