4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide

C25H34FN3O4S — CID 133145763

IUPAC4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H34FN3O4S/c1-19(24(31)27-25(2,3)4)29(18-20-12-9-10-15-22(20)26)23(30)16-11-17-28(5)34(32,33)21-13-7-6-8-14-21/h6-10,12-15,19H,11,16-18H2,1-5H3,(H,27,31)
InChIKeyKZWMPZQHIYUTQF-UHFFFAOYSA-N
MW491.63 g/mol
LogP3.56
Rot. Bonds10

About 4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 133145763) has the molecular formula C25H34FN3O4S and a molecular weight of 491.63 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
PubChem CID133145763
Molecular FormulaC25H34FN3O4S
Molecular Weight491.63 g/mol
Exact Mass491.23
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H34FN3O4S/c1-19(24(31)27-25(2,3)4)29(18-20-12-9-10-15-22(20)26)23(30)16-11-17-28(5)34(32,33)21-13-7-6-8-14-21/h6-10,12-15,19H,11,16-18H2,1-5H3,(H,27,31)
InChIKeyKZWMPZQHIYUTQF-UHFFFAOYSA-N
XLogP3.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145540
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 100512938
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 125094557
4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133232030
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 100611169
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 125077809
4-[benzenesulfonyl(methyl)amino]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 132986364
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125101168
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide
CID 132619643
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145560
4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132624330
4-[benzenesulfonyl(methyl)amino]-N-benzyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 132617511

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (CID 133145763) is 4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?
The InChIKey is KZWMPZQHIYUTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O4S/c1-19(24(31)27-25(2,3)4)29(18-20-12-9-10-15-22(20)26)23(30)16-11-17-28(5)34(32,33)21-13-7-6-8-14-21/h6-10,12-15,19H,11,16-18H2,1-5H3,(H,27,31).
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?
4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 491.63 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 133145763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).