2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide

C31H39N5O4S — CID 42644818

IUPAC2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(N(C[C@@H](C)N2CCC(CC(=O)Nc3ccc(OC)cc3)CC2)S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C31H39N5O4S/c1-23(35-18-16-24(17-19-35)20-30(37)34-27-10-14-29(40-2)15-11-27)21-36(28-12-8-26(9-13-28)31(32)33)41(38,39)22-25-6-4-3-5-7-25/h3-15,23-24H,16-22H2,1-2H3,(H3,32,33)(H,34,37)/t23-/m1/s1
InChIKeyBIHNWKXXLONLSO-HSZRJFAPSA-N
MW577.75 g/mol
LogP4.44
Rot. Bonds12

About 2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 42644818) has the molecular formula C31H39N5O4S and a molecular weight of 577.75 g/mol. Its IUPAC name is 2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID42644818
Molecular FormulaC31H39N5O4S
Molecular Weight577.75 g/mol
Exact Mass577.27
IUPAC Name2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(N(C[C@@H](C)N2CCC(CC(=O)Nc3ccc(OC)cc3)CC2)S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C31H39N5O4S/c1-23(35-18-16-24(17-19-35)20-30(37)34-27-10-14-29(40-2)15-11-27)21-36(28-12-8-26(9-13-28)31(32)33)41(38,39)22-25-6-4-3-5-7-25/h3-15,23-24H,16-22H2,1-2H3,(H3,32,33)(H,34,37)/t23-/m1/s1
InChIKeyBIHNWKXXLONLSO-HSZRJFAPSA-N
XLogP4.44
TPSA128.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.75
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 25205440
2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide
CID 42645275
2-cyclopropyl-N-(4-methoxyphenyl)acetamide
CID 3008382
3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide
CID 20976650
N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide
CID 70224818
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide
CID 76717364
5-(4-carbamimidoylanilino)-2-(4-methoxyphenyl)-5-oxo-2-piperidin-1-ylpentanoic acid
CID 67583765
3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid
CID 57321305
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 140562831
N-(4-methoxyphenyl)-2-(N-methylsulfonylanilino)acetamide
CID 1360894
2-(4-benzyl-3-oxopiperazin-2-yl)-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 110283203
N-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 97202298

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 42644818) is 2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide is [H]/N=C(\N)c1ccc(N(C[C@@H](C)N2CCC(CC(=O)Nc3ccc(OC)cc3)CC2)S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is BIHNWKXXLONLSO-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H39N5O4S/c1-23(35-18-16-24(17-19-35)20-30(37)34-27-10-14-29(40-2)15-11-27)21-36(28-12-8-26(9-13-28)31(32)33)41(38,39)22-25-6-4-3-5-7-25/h3-15,23-24H,16-22H2,1-2H3,(H3,32,33)(H,34,37)/t23-/m1/s1.
What are the key properties of 2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 577.75 g/mol, XLogP of 4.44, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 42644818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).