(2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide

C25H36N4O4S — CID 55943069

IUPAC(2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
SMILESCCN1CCN(c2ccc(NC(=O)[C@@H](NS(=O)(=O)c3ccc(OC)cc3)C(C)C)c(C)c2)CC1
InChIInChI=1S/C25H36N4O4S/c1-6-28-13-15-29(16-14-28)20-7-12-23(19(4)17-20)26-25(30)24(18(2)3)27-34(31,32)22-10-8-21(33-5)9-11-22/h7-12,17-18,24,27H,6,13-16H2,1-5H3,(H,26,30)/t24-/m0/s1
InChIKeyKLOTWCYPVGGOHQ-DEOSSOPVSA-N
MW488.65 g/mol
LogP3.09
Rot. Bonds9

About (2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide

(2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 55943069) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is (2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
PubChem CID55943069
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name(2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
SMILESCCN1CCN(c2ccc(NC(=O)[C@@H](NS(=O)(=O)c3ccc(OC)cc3)C(C)C)c(C)c2)CC1
InChIInChI=1S/C25H36N4O4S/c1-6-28-13-15-29(16-14-28)20-7-12-23(19(4)17-20)26-25(30)24(18(2)3)27-34(31,32)22-10-8-21(33-5)9-11-22/h7-12,17-18,24,27H,6,13-16H2,1-5H3,(H,26,30)/t24-/m0/s1
InChIKeyKLOTWCYPVGGOHQ-DEOSSOPVSA-N
XLogP3.09
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
CID 42154746
4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 34193952
4-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]-2-methylbenzamide
CID 56527365
methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
CID 36563389
(2R)-2-(carbamoylamino)-3-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)butanamide
CID 8007386
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenylurea
CID 36824225
N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
CID 119508078
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86933446
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 39948414
3-ethoxy-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methoxybenzamide
CID 36564372
(2S)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461811
(2R)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461808

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide (CID 55943069) is (2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide is CCN1CCN(c2ccc(NC(=O)[C@@H](NS(=O)(=O)c3ccc(OC)cc3)C(C)C)c(C)c2)CC1.
What is the InChIKey of (2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is KLOTWCYPVGGOHQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-6-28-13-15-29(16-14-28)20-7-12-23(19(4)17-20)26-25(30)24(18(2)3)27-34(31,32)22-10-8-21(33-5)9-11-22/h7-12,17-18,24,27H,6,13-16H2,1-5H3,(H,26,30)/t24-/m0/s1.
What are the key properties of (2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide?
(2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 488.65 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 55943069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).