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

C26H35BrClN3O5S — CID 100728820

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

N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 100728820) has the molecular formula C26H35BrClN3O5S and a molecular weight of 617.01 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 100728820
• Molecular Formula: C26H35BrClN3O5S
• Molecular Weight: 617.01 g/mol
• Exact Mass: 615.12
• IUPAC Name: N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl
• InChI: InChI=1S/C26H35BrClN3O5S/c1-18(2)16-29-26(33)19(3)30(17-20-8-6-9-21(27)14-20)25(32)10-7-13-31(37(5,34)35)22-11-12-24(36-4)23(28)15-22/h6,8-9,11-12,14-15,18-19H,7,10,13,16-17H2,1-5H3,(H,29,33)/t19-/m0/s1
• InChIKey: CZDMMPWGTLREFF-IBGZPJMESA-N
• XLogP: 4.85
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.01
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The IUPAC name of N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 100728820) is N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl.

What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The InChIKey is CZDMMPWGTLREFF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35BrClN3O5S/c1-18(2)16-29-26(33)19(3)30(17-20-8-6-9-21(27)14-20)25(32)10-7-13-31(37(5,34)35)22-11-12-24(36-4)23(28)15-22/h6,8-9,11-12,14-15,18-19H,7,10,13,16-17H2,1-5H3,(H,29,33)/t19-/m0/s1.

What are the key properties of N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 617.01 g/mol, XLogP of 4.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 100728820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).