tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate

C32H29Cl3FN3O4S — CID 171793979

IUPACtert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3cc(Nc4cc(F)c(Cl)cc4Cl)cc(CCNC(=O)OC(C)(C)C)c32)cc1
InChIInChI=1S/C32H29Cl3FN3O4S/c1-18-5-8-22(9-6-18)44(41,42)39-29-10-7-20(33)14-23(29)24-15-21(38-28-17-27(36)25(34)16-26(28)35)13-19(30(24)39)11-12-37-31(40)43-32(2,3)4/h5-10,13-17,38H,11-12H2,1-4H3,(H,37,40)
InChIKeyBWDOUIDZAQPTJR-UHFFFAOYSA-N
MW677.03 g/mol
LogP9.25
Rot. Bonds7

About tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate (PubChem CID 171793979) has the molecular formula C32H29Cl3FN3O4S and a molecular weight of 677.03 g/mol. Its IUPAC name is tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate
PubChem CID171793979
Molecular FormulaC32H29Cl3FN3O4S
Molecular Weight677.03 g/mol
Exact Mass675.09
IUPAC Nametert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3cc(Nc4cc(F)c(Cl)cc4Cl)cc(CCNC(=O)OC(C)(C)C)c32)cc1
InChIInChI=1S/C32H29Cl3FN3O4S/c1-18-5-8-22(9-6-18)44(41,42)39-29-10-7-20(33)14-23(29)24-15-21(38-28-17-27(36)25(34)16-26(28)35)13-19(30(24)39)11-12-37-31(40)43-32(2,3)4/h5-10,13-17,38H,11-12H2,1-4H3,(H,37,40)
InChIKeyBWDOUIDZAQPTJR-UHFFFAOYSA-N
XLogP9.25
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.03
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate (CID 171793979) is tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate is Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3cc(Nc4cc(F)c(Cl)cc4Cl)cc(CCNC(=O)OC(C)(C)C)c32)cc1.
What is the InChIKey of tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate?
The InChIKey is BWDOUIDZAQPTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl3FN3O4S/c1-18-5-8-22(9-6-18)44(41,42)39-29-10-7-20(33)14-23(29)24-15-21(38-28-17-27(36)25(34)16-26(28)35)13-19(30(24)39)11-12-37-31(40)43-32(2,3)4/h5-10,13-17,38H,11-12H2,1-4H3,(H,37,40).
What are the key properties of tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate has a molecular weight of 677.03 g/mol, XLogP of 9.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 171793979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).