N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C26H35BrClN3O4S — CID 125090639

IUPACN-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C26H35BrClN3O4S/c1-18(2)16-29-26(33)20(4)30(17-21-9-11-22(27)12-10-21)25(32)7-6-14-31(36(5,34)35)24-15-23(28)13-8-19(24)3/h8-13,15,18,20H,6-7,14,16-17H2,1-5H3,(H,29,33)/t20-/m1/s1
InChIKeyZXEPUPJZMWXTHH-HXUWFJFHSA-N
MW601.01 g/mol
LogP5.15
Rot. Bonds12

About N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 125090639) has the molecular formula C26H35BrClN3O4S and a molecular weight of 601.01 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID125090639
Molecular FormulaC26H35BrClN3O4S
Molecular Weight601.01 g/mol
Exact Mass599.12
IUPAC NameN-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C26H35BrClN3O4S/c1-18(2)16-29-26(33)20(4)30(17-21-9-11-22(27)12-10-21)25(32)7-6-14-31(36(5,34)35)24-15-23(28)13-8-19(24)3/h8-13,15,18,20H,6-7,14,16-17H2,1-5H3,(H,29,33)/t20-/m1/s1
InChIKeyZXEPUPJZMWXTHH-HXUWFJFHSA-N
XLogP5.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.01
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132731671
N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078845
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132740126
N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100735811
N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 133175465
N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 133211874
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125077891
N-[(4-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 133211876
N-[(4-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100652210
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100667138
(2R)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506750
N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125085503

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 125090639) is N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is Cc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is ZXEPUPJZMWXTHH-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35BrClN3O4S/c1-18(2)16-29-26(33)20(4)30(17-21-9-11-22(27)12-10-21)25(32)7-6-14-31(36(5,34)35)24-15-23(28)13-8-19(24)3/h8-13,15,18,20H,6-7,14,16-17H2,1-5H3,(H,29,33)/t20-/m1/s1.
What are the key properties of N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 601.01 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 125090639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).