3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide

C37H29Cl2N7O8S2 — CID 22952649

IUPAC3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)C(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Oc2ccc(CSc3nnnn3-c3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C37H29Cl2N7O8S2/c1-21-8-12-26(13-9-21)56(52,53)22(2)35(48)41-30-18-32(47)29(40-36(49)24-11-14-27(38)28(39)17-24)19-34(30)54-33-15-10-23(16-31(33)46(50)51)20-55-37-42-43-44-45(37)25-6-4-3-5-7-25/h3-19,22,47H,20H2,1-2H3,(H,40,49)(H,41,48)
InChIKeyGOZAXDQQBMTHEA-UHFFFAOYSA-N
MW834.72 g/mol
LogP8.03
Rot. Bonds13

About 3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide

3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide (PubChem CID 22952649) has the molecular formula C37H29Cl2N7O8S2 and a molecular weight of 834.72 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide
PubChem CID22952649
Molecular FormulaC37H29Cl2N7O8S2
Molecular Weight834.72 g/mol
Exact Mass833.09
IUPAC Name3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)C(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Oc2ccc(CSc3nnnn3-c3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C37H29Cl2N7O8S2/c1-21-8-12-26(13-9-21)56(52,53)22(2)35(48)41-30-18-32(47)29(40-36(49)24-11-14-27(38)28(39)17-24)19-34(30)54-33-15-10-23(16-31(33)46(50)51)20-55-37-42-43-44-45(37)25-6-4-3-5-7-25/h3-19,22,47H,20H2,1-2H3,(H,40,49)(H,41,48)
InChIKeyGOZAXDQQBMTHEA-UHFFFAOYSA-N
XLogP8.03
TPSA208.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.72
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide (CID 22952649) is 3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide is Cc1ccc(S(=O)(=O)C(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Oc2ccc(CSc3nnnn3-c3ccccc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide?
The InChIKey is GOZAXDQQBMTHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29Cl2N7O8S2/c1-21-8-12-26(13-9-21)56(52,53)22(2)35(48)41-30-18-32(47)29(40-36(49)24-11-14-27(38)28(39)17-24)19-34(30)54-33-15-10-23(16-31(33)46(50)51)20-55-37-42-43-44-45(37)25-6-4-3-5-7-25/h3-19,22,47H,20H2,1-2H3,(H,40,49)(H,41,48).
What are the key properties of 3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide?
3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide has a molecular weight of 834.72 g/mol, XLogP of 8.03, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide is sourced from PubChem (CID 22952649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).