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

C31H29Cl3N4O4S — CID 171794208

IUPACtert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3cc(Nc4cc(Cl)c(Cl)cn4)cc(CCNC(=O)OC(C)(C)C)c32)cc1
InChIInChI=1S/C31H29Cl3N4O4S/c1-18-5-8-22(9-6-18)43(40,41)38-27-10-7-20(32)14-23(27)24-15-21(37-28-16-25(33)26(34)17-36-28)13-19(29(24)38)11-12-35-30(39)42-31(2,3)4/h5-10,13-17H,11-12H2,1-4H3,(H,35,39)(H,36,37)
InChIKeyZYVFVKQTIPTBQO-UHFFFAOYSA-N
MW660.02 g/mol
LogP8.51
Rot. Bonds7

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

tert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate (PubChem CID 171794208) has the molecular formula C31H29Cl3N4O4S and a molecular weight of 660.02 g/mol. Its IUPAC name is tert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate
PubChem CID171794208
Molecular FormulaC31H29Cl3N4O4S
Molecular Weight660.02 g/mol
Exact Mass658.10
IUPAC Nametert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3cc(Nc4cc(Cl)c(Cl)cn4)cc(CCNC(=O)OC(C)(C)C)c32)cc1
InChIInChI=1S/C31H29Cl3N4O4S/c1-18-5-8-22(9-6-18)43(40,41)38-27-10-7-20(32)14-23(27)24-15-21(37-28-16-25(33)26(34)17-36-28)13-19(29(24)38)11-12-35-30(39)42-31(2,3)4/h5-10,13-17H,11-12H2,1-4H3,(H,35,39)(H,36,37)
InChIKeyZYVFVKQTIPTBQO-UHFFFAOYSA-N
XLogP8.51
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.02
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate (CID 171794208) is tert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate is Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3cc(Nc4cc(Cl)c(Cl)cn4)cc(CCNC(=O)OC(C)(C)C)c32)cc1.
What is the InChIKey of tert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate?
The InChIKey is ZYVFVKQTIPTBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl3N4O4S/c1-18-5-8-22(9-6-18)43(40,41)38-27-10-7-20(32)14-23(27)24-15-21(37-28-16-25(33)26(34)17-36-28)13-19(29(24)38)11-12-35-30(39)42-31(2,3)4/h5-10,13-17H,11-12H2,1-4H3,(H,35,39)(H,36,37).
What are the key properties of tert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate has a molecular weight of 660.02 g/mol, XLogP of 8.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 171794208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).