N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C25H33BrClN3O4S — CID 100730163

IUPACN-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C25H33BrClN3O4S/c1-18(2)16-28-25(32)19(3)29(17-20-7-5-8-21(26)15-20)24(31)9-6-14-30(35(4,33)34)23-12-10-22(27)11-13-23/h5,7-8,10-13,15,18-19H,6,9,14,16-17H2,1-4H3,(H,28,32)/t19-/m1/s1
InChIKeyNQJXUWDHDRKAIP-LJQANCHMSA-N
MW586.98 g/mol
LogP4.84
Rot. Bonds12

About N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 100730163) has the molecular formula C25H33BrClN3O4S and a molecular weight of 586.98 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID100730163
Molecular FormulaC25H33BrClN3O4S
Molecular Weight586.98 g/mol
Exact Mass585.11
IUPAC NameN-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C25H33BrClN3O4S/c1-18(2)16-28-25(32)19(3)29(17-20-7-5-8-21(26)15-20)24(31)9-6-14-30(35(4,33)34)23-12-10-22(27)11-13-23/h5,7-8,10-13,15,18-19H,6,9,14,16-17H2,1-4H3,(H,28,32)/t19-/m1/s1
InChIKeyNQJXUWDHDRKAIP-LJQANCHMSA-N
XLogP4.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.98
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 133152023
N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 133211513
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 100729823
N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100728820
N-[(3-bromophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125085430
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
CID 100571269
N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100735811
N-[(3-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133173175
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133152021
(2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100727212
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 133151450
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100727205

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 100730163) is N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is NQJXUWDHDRKAIP-LJQANCHMSA-N. The full InChI is InChI=1S/C25H33BrClN3O4S/c1-18(2)16-28-25(32)19(3)29(17-20-7-5-8-21(26)15-20)24(31)9-6-14-30(35(4,33)34)23-12-10-22(27)11-13-23/h5,7-8,10-13,15,18-19H,6,9,14,16-17H2,1-4H3,(H,28,32)/t19-/m1/s1.
What are the key properties of N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 586.98 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 100730163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).