N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide

C26H39N3O4S — CID 93129099

IUPACN-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)N(Cc1cc(NS(=O)(=O)c2ccc(OC)cc2)ccc1N(C)C)[C@@H](C)CC
InChIInChI=1S/C26H39N3O4S/c1-8-19(4)29(26(30)20(9-2)10-3)18-21-17-22(11-16-25(21)28(5)6)27-34(31,32)24-14-12-23(33-7)13-15-24/h11-17,19-20,27H,8-10,18H2,1-7H3/t19-/m0/s1
InChIKeyKBRFZZWCOJVLOG-IBGZPJMESA-N
MW489.68 g/mol
LogP5.13
Rot. Bonds12

About N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide

N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide (PubChem CID 93129099) has the molecular formula C26H39N3O4S and a molecular weight of 489.68 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide
PubChem CID93129099
Molecular FormulaC26H39N3O4S
Molecular Weight489.68 g/mol
Exact Mass489.27
IUPAC NameN-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)N(Cc1cc(NS(=O)(=O)c2ccc(OC)cc2)ccc1N(C)C)[C@@H](C)CC
InChIInChI=1S/C26H39N3O4S/c1-8-19(4)29(26(30)20(9-2)10-3)18-21-17-22(11-16-25(21)28(5)6)27-34(31,32)24-14-12-23(33-7)13-15-24/h11-17,19-20,27H,8-10,18H2,1-7H3/t19-/m0/s1
InChIKeyKBRFZZWCOJVLOG-IBGZPJMESA-N
XLogP5.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 55.13
H-Bond Donors ≤ 51
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-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46292269
N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide
CID 98442002
N-(3-ethyl-4-methoxyphenyl)-4-methoxybenzenesulfonamide
CID 110777211
2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide
CID 24719176
(2S)-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-methylbutanamide
CID 25335054
N-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-methylpropanamide
CID 26965582
N-butan-2-yl-2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 4650305
N-butan-2-yl-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 51160733
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42816381
(2R)-2-chloro-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]propanamide
CID 1000043
2-methoxy-5-[(4-methoxyphenyl)sulfonylamino]-N,N-dimethylbenzenesulfonamide
CID 7586511
5-[(4-methoxyphenyl)sulfonylamino]-N,N,2-trimethylbenzenesulfonamide
CID 5021993

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide (CID 93129099) is N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide is CCC(CC)C(=O)N(Cc1cc(NS(=O)(=O)c2ccc(OC)cc2)ccc1N(C)C)[C@@H](C)CC.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide?
The InChIKey is KBRFZZWCOJVLOG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H39N3O4S/c1-8-19(4)29(26(30)20(9-2)10-3)18-21-17-22(11-16-25(21)28(5)6)27-34(31,32)24-14-12-23(33-7)13-15-24/h11-17,19-20,27H,8-10,18H2,1-7H3/t19-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide?
N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide has a molecular weight of 489.68 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide is sourced from PubChem (CID 93129099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).