N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide

C34H32ClN3O7S2 — CID 54285542

IUPACN-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide
SMILESCCCCc1nc2ccc(S(C)(=O)=O)cc2c(=O)n1Cc1ccc(OC(c2ccccc2Cl)N(C=O)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H32ClN3O7S2/c1-3-4-14-32-36-31-20-19-27(46(2,41)42)21-29(31)33(40)37(32)22-24-15-17-25(18-16-24)45-34(28-12-8-9-13-30(28)35)38(23-39)47(43,44)26-10-6-5-7-11-26/h5-13,15-21,23,34H,3-4,14,22H2,1-2H3
InChIKeyRTVDTZRCDYGDQX-UHFFFAOYSA-N
MW694.23 g/mol
LogP5.77
Rot. Bonds13

About N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide

N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide (PubChem CID 54285542) has the molecular formula C34H32ClN3O7S2 and a molecular weight of 694.23 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide
PubChem CID54285542
Molecular FormulaC34H32ClN3O7S2
Molecular Weight694.23 g/mol
Exact Mass693.14
IUPAC NameN-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide
SMILESCCCCc1nc2ccc(S(C)(=O)=O)cc2c(=O)n1Cc1ccc(OC(c2ccccc2Cl)N(C=O)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H32ClN3O7S2/c1-3-4-14-32-36-31-20-19-27(46(2,41)42)21-29(31)33(40)37(32)22-24-15-17-25(18-16-24)45-34(28-12-8-9-13-30(28)35)38(23-39)47(43,44)26-10-6-5-7-11-26/h5-13,15-21,23,34H,3-4,14,22H2,1-2H3
InChIKeyRTVDTZRCDYGDQX-UHFFFAOYSA-N
XLogP5.77
TPSA132.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.23
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 19781930
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid
CID 19781922
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 18942283
1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole
CID 101126088
5-butyl-4-[[4-[(2-chlorophenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]-2-(hydroxymethyl)-1,2,4-triazol-3-one
CID 19781908
methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 54146993
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one
CID 19099546
2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one
CID 67756659
2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19100846
2-butyl-6-methyl-3-[[4-[(2-methylphenyl)-(2H-tetrazol-5-yl)methoxy]phenyl]methyl]pyrimidin-4-one
CID 19781924

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide?
The IUPAC name of N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide (CID 54285542) is N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide is CCCCc1nc2ccc(S(C)(=O)=O)cc2c(=O)n1Cc1ccc(OC(c2ccccc2Cl)N(C=O)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide?
The InChIKey is RTVDTZRCDYGDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN3O7S2/c1-3-4-14-32-36-31-20-19-27(46(2,41)42)21-29(31)33(40)37(32)22-24-15-17-25(18-16-24)45-34(28-12-8-9-13-30(28)35)38(23-39)47(43,44)26-10-6-5-7-11-26/h5-13,15-21,23,34H,3-4,14,22H2,1-2H3.
What are the key properties of N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide?
N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide has a molecular weight of 694.23 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide is sourced from PubChem (CID 54285542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).