N-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide

C30H30N6O4S — CID 164887470

IUPACN-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide
SMILES[H]/N=C(\N)c1ccc(COc2cc(NC(=O)c3cccc(/C(N)=N/[H])c3)ccc2N(C)S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C30H30N6O4S/c1-36(41(38,39)19-21-6-3-2-4-7-21)26-15-14-25(35-30(37)24-9-5-8-23(16-24)29(33)34)17-27(26)40-18-20-10-12-22(13-11-20)28(31)32/h2-17H,18-19H2,1H3,(H3,31,32)(H3,33,34)(H,35,37)
InChIKeyKMNMKDDBONZAEL-UHFFFAOYSA-N
MW570.68 g/mol
LogP4.05
Rot. Bonds11

About N-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide

N-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide (PubChem CID 164887470) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is N-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide.

Molecular Properties

Compound NameN-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide
PubChem CID164887470
Molecular FormulaC30H30N6O4S
Molecular Weight570.68 g/mol
Exact Mass570.20
IUPAC NameN-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide
SMILES[H]/N=C(\N)c1ccc(COc2cc(NC(=O)c3cccc(/C(N)=N/[H])c3)ccc2N(C)S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C30H30N6O4S/c1-36(41(38,39)19-21-6-3-2-4-7-21)26-15-14-25(35-30(37)24-9-5-8-23(16-24)29(33)34)17-27(26)40-18-20-10-12-22(13-11-20)28(31)32/h2-17H,18-19H2,1H3,(H3,31,32)(H3,33,34)(H,35,37)
InChIKeyKMNMKDDBONZAEL-UHFFFAOYSA-N
XLogP4.05
TPSA175.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]benzamide
CID 24807434
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]naphthalene-2-carboxamide
CID 56968836
4-cyano-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 56968838
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methoxybenzamide
CID 56969289
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-2-methoxybenzamide
CID 56969290
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide
CID 56969727
4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 56969729
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-ethoxybenzamide
CID 56969730
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)benzamide
CID 56969935
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 56969936
N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]naphthalene-2-carboxamide
CID 67282774
N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-4-phenylbenzamide
CID 24807436

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide?
The IUPAC name of N-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide (CID 164887470) is N-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide.
What is the SMILES notation for N-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide?
The canonical SMILES for N-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide is [H]/N=C(\N)c1ccc(COc2cc(NC(=O)c3cccc(/C(N)=N/[H])c3)ccc2N(C)S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide?
The InChIKey is KMNMKDDBONZAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4S/c1-36(41(38,39)19-21-6-3-2-4-7-21)26-15-14-25(35-30(37)24-9-5-8-23(16-24)29(33)34)17-27(26)40-18-20-10-12-22(13-11-20)28(31)32/h2-17H,18-19H2,1H3,(H3,31,32)(H3,33,34)(H,35,37).
What are the key properties of N-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide?
N-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide has a molecular weight of 570.68 g/mol, XLogP of 4.05, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoylbenzamide is sourced from PubChem (CID 164887470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).