1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane

C26H32ClF3N4O5S2 — CID 163642173

IUPAC1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane
SMILESO=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2NC2CCC(C(F)(F)F)CC2)CC1.S
InChIInChI=1S/C26H30ClF3N4O5S.H2S/c27-17-6-9-20(31-18-7-4-16(5-8-18)26(28,29)30)21(14-17)39-25(11-12-25)24(36)33-40(37,38)23-3-1-2-22(32-23)34-13-10-19(35)15-34;/h1-3,6,9,14,16,18-19,31,35H,4-5,7-8,10-13,15H2,(H,33,36);1H2/t16?,18?,19-;/m0./s1
InChIKeyIFEQZJQOMWBGLQ-FKSNRTGUSA-N
MW637.15 g/mol
LogP4.37
Rot. Bonds8

About 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane

1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane (PubChem CID 163642173) has the molecular formula C26H32ClF3N4O5S2 and a molecular weight of 637.15 g/mol. Its IUPAC name is 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane.

Molecular Properties

Compound Name1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane
PubChem CID163642173
Molecular FormulaC26H32ClF3N4O5S2
Molecular Weight637.15 g/mol
Exact Mass636.15
IUPAC Name1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane
SMILESO=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2NC2CCC(C(F)(F)F)CC2)CC1.S
InChIInChI=1S/C26H30ClF3N4O5S.H2S/c27-17-6-9-20(31-18-7-4-16(5-8-18)26(28,29)30)21(14-17)39-25(11-12-25)24(36)33-40(37,38)23-3-1-2-22(32-23)34-13-10-19(35)15-34;/h1-3,6,9,14,16,18-19,31,35H,4-5,7-8,10-13,15H2,(H,33,36);1H2/t16?,18?,19-;/m0./s1
InChIKeyIFEQZJQOMWBGLQ-FKSNRTGUSA-N
XLogP4.37
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.15
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane?
The IUPAC name of 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane (CID 163642173) is 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane.
What is the SMILES notation for 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane?
The canonical SMILES for 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane is O=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2NC2CCC(C(F)(F)F)CC2)CC1.S.
What is the InChIKey of 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane?
The InChIKey is IFEQZJQOMWBGLQ-FKSNRTGUSA-N. The full InChI is InChI=1S/C26H30ClF3N4O5S.H2S/c27-17-6-9-20(31-18-7-4-16(5-8-18)26(28,29)30)21(14-17)39-25(11-12-25)24(36)33-40(37,38)23-3-1-2-22(32-23)34-13-10-19(35)15-34;/h1-3,6,9,14,16,18-19,31,35H,4-5,7-8,10-13,15H2,(H,33,36);1H2/t16?,18?,19-;/m0./s1.
What are the key properties of 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane?
1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane has a molecular weight of 637.15 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[[4-(trifluoromethyl)cyclohexyl]amino]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane is sourced from PubChem (CID 163642173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).